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Diffusion rates are calculated on the basis of van Hove's formula for thedynamical structure factor (DSF) related to particle scattering at mobileadsorbates. The formula is evaluated quantum mechanically using eigenfunctionsobtained from three dimensional realistic models for H/Pd(111) derived fromfirst principle calculations. Results are compatible with experimental data forH/Ru(0001) and H/Pt(111), if one assumes that the total rate obtained from theDSF is the sum of a diffusion and a friction rate. A simple kinetic model tosupport this assumption is presented.

Diffusion Rates for Hydrogen on Pd(111) from Molecular Quantum Dynamics Calculations